tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate

C13H20ClNO4S — CID 171884237

IUPACtert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccsc1Cl
InChIInChI=1S/C13H20ClNO4S/c1-13(2,3)19-12(18)15-6-4-9(16)10(17)8-5-7-20-11(8)14/h5,7,9-10,16-17H,4,6H2,1-3H3,(H,15,18)
InChIKeyUOGQXDNFSMOMGC-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884237) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884237
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Nametert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccsc1Cl
InChIInChI=1S/C13H20ClNO4S/c1-13(2,3)19-12(18)15-6-4-9(16)10(17)8-5-7-20-11(8)14/h5,7,9-10,16-17H,4,6H2,1-3H3,(H,15,18)
InChIKeyUOGQXDNFSMOMGC-UHFFFAOYSA-N
XLogP2.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate with MolForge

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Related Compounds

methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696
tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate
CID 171884984
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate (CID 171884237) is tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccsc1Cl.
What is the InChIKey of tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is UOGQXDNFSMOMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-13(2,3)19-12(18)15-6-4-9(16)10(17)8-5-7-20-11(8)14/h5,7,9-10,16-17H,4,6H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 321.83 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).